The Computer and Information Sciences Department and the Chemistry
Department at the University of Delaware are hosting two special
seminars on September 10, 2008 presenting computational science
research at two major U. S. Army Research Laboratories in the region.
- Sep 10, 2008 at 10AM, 219 Brown Lab
Calculation of Absolute Binding Affinities of Protein-Ligand Complexes
Speaker: Michael S. Lee
Computational and Information Sciences Directorate, U. S. Army
Research Laboratory and Integrated Toxicology Division, U. S. Army
Medical Research Institute of Infectious Diseases
- Sep 10, 2008 at 1:25AM, 113 Smith Hall
Asymmetric Core Computing Research at the Army Research Laboratory
Speaker: Dale Shires
U.S. Army Research Laboratory - Advanced Computing and Computational
Sciences Division
More about the two seminars below.
For further information please contact:
Michela Taufer (CIS) taufer at udel.edu
Sandeep Patel (Chemistry Dept.) spatel at mail.chem.udel.edu
Regards,
Michela and Sandeep
Calculation of Absolute Binding Affinities of Protein-Ligand Complexes
Speaker: Michael S. Lee
Computational and Information Sciences Directorate, U. S. Army
Research Laboratory and Integrated Toxicology Division, U. S. Army
Medical Research Institute of Infectious Diseases
Date, Time, and Location: Sep 10, 2008 at 10AM, 219 Brown Lab
One of our current research interests is computational drug design of
small molecule therapeutics against bacteria and viruses. We are
developing computational methods to accurately evaluate the binding
strengths of molecules to a protein in a host or pathogen. The goal is
to reduce the number of molecules that would have to be synthesized
and tested experimentally. The computational process entails
calculating the free energy necessary to pull a ligand out of the
binding site of the protein through a series of simultaneous
simulations along a pulling path. The results from each simulation are
combined to produce a single potential of mean force curve and an
estimate of the binding affinity. I will present results for some of
the protein-ligand complexes that we have looked at so far.
Asymmetric Core Computing Research at the Army Research Laboratory
Speaker: Dale Shires
U.S. Army Research Laboratory - Advanced Computing and Computational
Sciences Division
Date, Time and Location: Sep 10, 2008 at 1:25PM, 113 Smith Hall
Computational scientists have relied for years on performance gains in
commodity processors that track Moore’e empirical law to field faster
and faster computing solutions. However, fundamental performance
limits of mapping algorithms to a fixed von Neumann architecture and
questions about the longevity of Moore’s law based on physical
restrictions in CMOS manufacturing technologies are causing
fundamental changes in the field of high performance computing.
Recognizing this changing landscape, the Army Research Laboratory
(ARL) has established an “Advanced Computing Strategic Technology
Initiative” to assess how emerging hardware and software development
paradigms can be used to their fullest potential. This presentation
will discuss the Asymmetric Core Computing Laboratory being
established at ARL where we investigate Field Programmable Gate Arrays
(FGPAs), multi-core processors, general-purpose Graphics Processing
Units (GPUs) and heterogeneous systems such as the CELL processor.
Our goal is to combine these asymmetric computing capabilities of the
various cores into an integrated solution for various projects.
Motivation and background will be discussed along with research issues
and successes to-date.
__________________________________________________
Michela Taufer
Assistant Professor
Department of Computer and Information Sciences
University of Delaware
Phone: (302) 831 0071
Fax: (302) 831 8458
E-Mail: taufer at acm.org
URL: http://www.cis.udel.edu/~taufer
GCLab: http://gcl.cis.udel.eduD at H: http://docking.cis.udel.edu
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